CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-384.471840
Energy at 298.15K	-384.480226
HF Energy	-384.471840
Nuclear repulsion energy	401.405027

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3113	6.87
2	A'	3232	3108	7.65
3	A'	3224	3099	12.83
4	A'	3214	3090	5.17
5	A'	3204	3080	0.09
6	A'	3196	3073	6.84
7	A'	3064	2946	1.52
8	A'	1812	1742	173.97
9	A'	1679	1615	19.51
10	A'	1660	1596	7.69
11	A'	1528	1469	3.07
12	A'	1484	1427	20.26
13	A'	1436	1381	8.76
14	A'	1401	1347	3.10
15	A'	1371	1318	113.74
16	A'	1323	1272	0.83
17	A'	1296	1246	129.83
18	A'	1190	1144	12.25
19	A'	1172	1126	0.60
20	A'	1108	1065	9.70
21	A'	1098	1055	1.28
22	A'	1057	1016	7.39
23	A'	1018	978	1.17
24	A'	962	925	19.08
25	A'	749	720	1.15
26	A'	625	601	0.92
27	A'	598	575	26.34
28	A'	467	449	0.71
29	A'	367	353	1.02
30	A'	216	208	4.67
31	A"	3147	3026	4.08
32	A"	1447	1391	10.38
33	A"	1042	1002	1.16
34	A"	1022	983	0.55
35	A"	1005	967	0.20
36	A"	954	917	2.29
37	A"	871	837	0.12
38	A"	784	754	24.34
39	A"	714	686	35.57
40	A"	605	582	8.72
41	A"	431	415	0.35
42	A"	415	399	0.01
43	A"	175	169	0.38
44	A"	154	148	0.00
45	A"	68	65	3.04

Unscaled Zero Point Vibrational Energy (zpe) 30410.5 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 29239.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVDZ

A	B	C
0.12328	0.04065	0.03075

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.603	2.242	0.000
C2	0.197	1.697	0.000
C3	0.000	0.213	0.000
O4	-0.762	2.444	0.000
C5	1.064	-0.697	0.000
C6	-1.314	-0.273	0.000
C7	0.817	-2.068	0.000
C8	-1.561	-1.640	0.000
C9	-0.494	-2.541	0.000
H10	1.558	3.337	0.000
H11	2.157	1.896	0.887
H12	2.157	1.896	-0.887
H13	2.096	-0.340	0.000
H14	-2.126	0.456	0.000
H15	1.653	-2.771	0.000
H16	-2.588	-2.010	0.000
H17	-0.686	-3.616	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5088	2.5865	2.3743	2.9881	3.8517	4.3813	5.0082	5.2223	1.0960	1.1011	1.1011	2.6289	4.1351	5.0136	5.9706	6.2893
C2	1.5088		1.4972	1.2157	2.5461	2.4821	3.8157	3.7712	4.2933	2.1317	2.1610	2.1610	2.7851	2.6333	4.6993	4.6361	5.3853
C3	2.5865	1.4972		2.3582	1.3999	1.4008	2.4227	2.4223	2.7971	3.4915	2.8766	2.8766	2.1675	2.1400	3.4109	3.4114	3.8893
O4	2.3743	1.2157	2.3582		3.6336	2.7724	4.7808	4.1614	4.9920	2.4861	3.0999	3.0999	3.9902	2.4109	5.7474	4.8137	6.0605
C5	2.9881	2.5461	1.3999	3.6336		2.4158	1.3932	2.7893	2.4139	4.0642	2.9505	2.9505	1.0914	3.3923	2.1562	3.8813	3.4033
C6	3.8517	2.4821	1.4008	2.7724	2.4158		2.7867	1.3892	2.4116	4.6130	4.1881	4.1881	3.4104	1.0912	3.8786	2.1543	3.4016
C7	4.3813	3.8157	2.4227	4.7808	1.3932	2.7867		2.4164	1.3937	5.4558	4.2776	4.2776	2.1493	3.8775	1.0918	3.4061	2.1574
C8	5.0082	3.7712	2.4223	4.1614	2.7893	1.3892	2.4164		1.3963	5.8735	5.2072	5.2072	3.8807	2.1709	3.4068	1.0920	2.1610
C9	5.2223	4.2933	2.7971	4.9920	2.4139	2.4116	1.3937	1.3963		6.2256	5.2441	5.2441	3.3982	3.4124	2.1588	2.1606	1.0922
H10	1.0960	2.1317	3.4915	2.4861	4.0642	4.6130	5.4558	5.8735	6.2256		1.7949	1.7949	3.7166	4.6768	6.1092	6.7662	7.3060
H11	1.1011	2.1610	2.8766	3.0999	2.9505	4.1881	4.2776	5.2072	5.2441	1.7949		1.7734	2.4067	4.6051	4.7778	6.2099	6.2651
H12	1.1011	2.1610	2.8766	3.0999	2.9505	4.1881	4.2776	5.2072	5.2441	1.7949	1.7734		2.4067	4.6051	4.7778	6.2099	6.2651
H13	2.6289	2.7851	2.1675	3.9902	1.0914	3.4104	2.1493	3.8807	3.3982	3.7166	2.4067	2.4067		4.2963	2.4711	4.9726	4.2972
H14	4.1351	2.6333	2.1400	2.4109	3.3923	1.0912	3.8775	2.1709	3.4124	4.6768	4.6051	4.6051	4.2963		4.9693	2.5088	4.3192
H15	5.0136	4.6993	3.4109	5.7474	2.1562	3.8786	1.0918	3.4068	2.1588	6.1092	4.7778	4.7778	2.4711	4.9693		4.3086	2.4861
H16	5.9706	4.6361	3.4114	4.8137	3.8813	2.1543	3.4061	1.0920	2.1606	6.7662	6.2099	6.2099	4.9726	2.5088	4.3086		2.4898
H17	6.2893	5.3853	3.8893	6.0605	3.4033	3.4016	2.1574	2.1610	1.0922	7.3060	6.2651	6.2651	4.2972	4.3192	2.4861	2.4898

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.733	C1	C2	O4	120.876
C2	C1	H10	108.810	C2	C1	H11	110.819
C2	C1	H12	110.819	C2	C3	C5	122.972
C2	C3	C6	117.815	C3	C2	O4	120.391
C3	C5	C7	120.308	C3	C5	H13	120.410
C3	C6	C8	120.504	C3	C6	H14	117.822
C5	C3	C6	119.213	C5	C7	C9	120.026
C5	C7	H15	119.886	C6	C8	C9	119.937
C6	C8	H16	120.034	C7	C5	H13	119.281
C7	C9	C8	120.012	C7	C9	H17	119.935
C8	C6	H14	121.674	C8	C9	H17	120.053
C9	C7	H15	120.088	C9	C8	H16	120.029
H10	C1	H11	109.550	H10	C1	H12	109.550
H11	C1	H12	107.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	0.061
3	C	-0.096
4	O	-0.216
5	C	-0.020
6	C	0.050
7	C	0.007
8	C	0.008
9	C	0.010
10	H	0.062
11	H	0.074
12	H	0.074
13	H	-0.003
14	H	0.012
15	H	0.009
16	H	0.013
17	H	0.011

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.860	-2.175	0.000	2.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.308	5.354	0.000
y	5.354	-52.736	0.000
z	0.000	0.000	-54.835

Traceless
	x	y	z
x	6.477	5.354	0.000
y	5.354	-1.664	0.000
z	0.000	0.000	-4.813

Polar
3z²-r²	-9.626
x²-y²	5.427
xy	5.354
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.225	0.726	0.000
y	0.726	17.246	0.000
z	0.000	0.000	5.829

<r²> (average value of r²) Å²

<r²>	344.747
(<r²>)^1/2	18.567

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)